#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2pqr s PHE 6 N 0.00 1.66 0.27 1.24 5.36 -1.26 -4.95 117.98 120.31 2pqr s PHE 6 Ca 0.00 0.86 0.08 0.00 -0.96 0.00 0.00 56.93 56.90 2pqr s PHE 6 Cb 0.00 -3.97 -0.04 0.00 -0.34 0.00 0.00 43.02 38.67 2pqr s PHE 6 CO 0.00 -1.91 0.18 -1.58 -1.46 0.00 0.00 175.22 170.45 2pqr s TRP 7 N 10.40 2.99 0.52 10.12 0.51 -1.26 -5.12 118.94 137.10 2pqr s TRP 7 Ca 0.73 -0.18 -0.17 0.00 -2.12 0.00 0.00 56.10 54.36 2pqr s TRP 7 Cb -0.09 -1.46 -0.07 0.00 -0.81 0.00 0.00 33.47 31.04 2pqr s TRP 7 CO 0.07 0.46 1.00 -1.25 -0.51 0.00 0.00 176.95 176.72 2pqr s PRO 8 N -3.85 3.84 0.48 4.98 0.04 -1.26 -5.09 135.00 134.15 2pqr s PRO 8 Ca 0.34 1.05 0.05 0.00 0.04 0.00 0.00 61.00 62.48 2pqr s PRO 8 Cb -0.07 -2.12 0.02 0.00 0.04 0.00 0.00 34.50 32.38 2pqr s PRO 8 CO 0.24 -0.36 0.67 0.95 0.04 0.00 0.00 177.00 178.54 2pqr s THR 9 N -2.50 2.83 0.22 1.26 -4.23 -1.26 -5.00 115.64 106.96 2pqr s THR 9 Ca 0.61 -0.85 -0.08 0.00 -1.18 0.00 0.00 61.69 60.19 2pqr s THR 9 Cb -0.11 -2.98 0.17 0.00 1.34 0.00 0.00 72.50 70.91 2pqr s THR 9 CO 0.30 0.00 1.80 -0.07 -0.54 0.00 0.00 174.62 176.11 2pqr h LEU 10 N 0.37 0.56 -0.62 4.79 3.38 -1.99 -3.09 115.31 118.72 2pqr h LEU 10 Ca -0.41 0.04 0.13 0.00 0.09 0.00 0.00 57.88 57.73 2pqr h LEU 10 Cb 1.29 -0.07 -0.10 0.00 0.09 0.00 0.00 40.66 41.87 2pqr h LEU 10 CO 0.48 0.35 0.02 0.11 0.09 0.00 0.00 178.44 179.49 2pqr h LYS 11 N 0.70 0.13 -0.37 1.13 1.57 -2.00 -2.21 116.57 115.52 2pqr h LYS 11 Ca 0.33 -0.01 -0.02 0.00 -1.87 0.00 0.00 60.65 59.08 2pqr h LYS 11 Cb 0.26 -0.03 -0.02 0.00 0.08 0.00 0.00 32.23 32.52 2pqr h LYS 11 CO -0.21 0.09 0.15 0.22 -0.57 0.00 0.00 179.45 179.13 2pqr h ASP 12 N 0.14 0.51 0.01 0.86 1.82 -1.94 -2.98 116.42 114.83 2pqr h ASP 12 Ca 0.33 -0.16 0.00 0.00 -0.39 0.00 0.00 57.03 56.80 2pqr h ASP 12 Cb 0.53 -0.13 0.00 0.00 0.68 0.00 0.00 39.33 40.40 2pqr h ASP 12 CO -0.51 0.53 0.00 0.00 -1.61 0.00 0.00 179.24 177.65 2pqr n ALA 13 N -2.29 1.02 0.24 -0.78 0.00 -0.84 -2.14 120.51 115.72 2pqr n ALA 13 Ca -0.01 0.08 0.07 0.00 0.00 0.00 0.00 53.44 53.58 2pqr n ALA 13 Cb 0.14 -1.12 0.12 0.00 0.00 0.00 0.00 19.45 18.58 2pqr n ALA 13 CO 0.00 0.00 0.00 0.66 0.00 0.00 0.00 177.50 178.16 2pqr n TYR 14 N -1.79 0.25 -3.91 0.00 4.01 -1.12 -4.02 117.16 110.58 2pqr n TYR 14 Ca -0.01 -0.22 -0.35 0.00 -0.16 0.00 0.00 57.90 57.17 2pqr n TYR 14 Cb 0.01 -0.01 -0.14 0.00 -0.31 0.00 0.00 39.34 38.90 2pqr n TYR 14 CO 0.00 0.00 0.00 -1.21 -0.46 0.00 0.00 176.86 175.19 2pqr s GLU 15 N -1.10 3.09 0.72 -0.72 2.02 -0.91 -5.06 118.70 116.74 2pqr s GLU 15 Ca 0.22 -0.82 -0.11 0.00 0.02 0.00 0.00 54.97 54.27 2pqr s GLU 15 Cb 0.13 -3.06 0.02 0.00 0.10 0.00 0.00 34.13 31.32 2pqr s GLU 15 CO 0.19 -0.33 1.09 -1.25 0.02 0.00 0.00 175.26 174.97 2pqr s PRO 16 N 1.41 2.77 0.38 0.39 0.05 -1.25 -4.82 135.00 133.94 2pqr s PRO 16 Ca 0.03 0.56 0.01 0.00 0.05 0.00 0.00 61.00 61.65 2pqr s PRO 16 Cb -0.16 -2.00 -0.02 0.00 0.05 0.00 0.00 34.50 32.37 2pqr s PRO 16 CO -0.03 -1.12 0.59 -0.51 0.05 0.00 0.00 177.00 175.98 2pqr s LEU 17 N -5.44 3.87 0.66 -3.56 1.43 -1.26 -5.03 118.68 109.35 2pqr s LEU 17 Ca 0.58 0.32 -0.17 0.00 -1.03 0.00 0.00 54.13 53.83 2pqr s LEU 17 Cb -0.12 -3.19 -0.00 0.00 0.03 0.00 0.00 46.19 42.91 2pqr s LEU 17 CO 0.53 -0.47 1.28 -0.31 0.23 0.00 0.00 176.35 177.61 2pqr s TYR 18 N -2.39 2.06 0.32 0.29 1.51 -1.26 -4.85 117.35 113.03 2pqr s TYR 18 Ca 0.44 1.51 0.06 0.00 -1.01 0.00 0.00 57.07 58.06 2pqr s TYR 18 Cb -0.10 -3.65 0.71 0.00 -0.11 0.00 0.00 41.96 38.81 2pqr s TYR 18 CO 0.36 -2.87 1.83 -1.35 -1.11 0.00 0.00 175.55 172.42 2pqr h PRO 19 N 0.38 0.79 -0.07 -1.71 0.11 -2.00 -2.47 132.00 127.03 2pqr h PRO 19 Ca -0.50 -0.05 -0.16 0.00 0.11 0.00 0.00 66.00 65.40 2pqr h PRO 19 Cb 1.33 -0.18 -0.01 0.00 0.11 0.00 0.00 31.00 32.25 2pqr h PRO 19 CO 0.52 0.52 -0.64 1.96 -0.21 0.00 0.00 178.00 180.15 2pqr h GLN 20 N 0.81 0.28 -0.16 1.05 7.50 -1.99 -1.36 115.11 121.24 2pqr h GLN 20 Ca 0.50 -0.20 -0.01 0.00 0.50 0.00 0.00 58.65 59.43 2pqr h GLN 20 Cb 0.69 0.04 -0.01 0.00 0.05 0.00 0.00 27.48 28.25 2pqr h GLN 20 CO -0.27 0.83 0.05 1.96 -1.50 0.00 0.00 178.83 179.90 2pqr h GLN 21 N 0.20 0.25 -0.73 1.46 4.20 -1.87 -2.07 115.11 116.55 2pqr h GLN 21 Ca -0.01 -0.05 -0.01 0.00 0.06 0.00 0.00 58.65 58.64 2pqr h GLN 21 Cb 1.17 -0.04 -0.04 0.00 0.30 0.00 0.00 27.48 28.88 2pqr h GLN 21 CO 0.10 0.36 0.41 1.25 -0.67 0.00 0.00 178.83 180.29 2pqr h LEU 22 N 0.09 0.89 -0.72 1.46 5.85 -1.27 -2.36 115.31 119.25 2pqr h LEU 22 Ca 0.05 -0.06 -0.04 0.00 0.84 0.00 0.00 57.88 58.67 2pqr h LEU 22 Cb 0.21 -0.23 -0.03 0.00 0.37 0.00 0.00 40.66 40.99 2pqr h LEU 22 CO -0.00 0.70 0.29 -0.08 -0.34 0.00 0.00 178.44 179.02 2pqr h GLU 23 N 1.01 1.06 -0.54 1.25 4.57 -1.17 0.32 114.58 121.07 2pqr h GLU 23 Ca 0.26 -0.19 0.07 0.00 -1.18 0.00 0.00 59.36 58.32 2pqr h GLU 23 Cb -0.00 -0.18 -0.06 0.00 -0.16 0.00 0.00 28.75 28.36 2pqr h GLU 23 CO -0.04 0.87 0.22 0.82 -1.18 0.00 0.00 179.01 179.70 2pqr h ILE 24 N 1.02 0.85 -0.55 2.32 2.04 -0.88 0.66 117.51 122.96 2pqr h ILE 24 Ca 0.24 -0.15 -0.08 0.00 1.00 0.00 0.00 64.86 65.87 2pqr h ILE 24 Cb 0.20 0.39 -0.02 0.00 -0.74 0.00 0.00 36.82 36.64 2pqr h ILE 24 CO -0.02 0.08 0.02 -0.07 0.00 0.00 0.00 178.15 178.15 2pqr h LEU 25 N 0.42 0.91 0.01 1.44 3.38 -0.86 -0.36 115.31 120.25 2pqr h LEU 25 Ca 0.26 -0.23 -0.00 0.00 0.09 0.00 0.00 57.88 58.00 2pqr h LEU 25 Cb 0.26 -0.24 0.00 0.00 0.09 0.00 0.00 40.66 40.77 2pqr h LEU 25 CO -0.24 0.96 -0.00 -0.09 0.09 0.00 0.00 178.44 179.15 2pqr h ARG 26 N 0.87 -0.01 -0.64 1.13 2.43 -0.54 -2.52 114.38 115.11 2pqr h ARG 26 Ca 0.16 0.00 0.04 0.00 -0.81 0.00 0.00 59.98 59.37 2pqr h ARG 26 Cb 0.49 0.00 -0.04 0.00 -0.42 0.00 0.00 29.97 30.00 2pqr h ARG 26 CO 0.02 0.09 0.38 1.96 -1.51 0.00 0.00 179.97 180.91 2pqr h GLN 27 N -0.11 0.72 -0.82 0.20 1.08 0.64 -1.53 115.11 115.29 2pqr h GLN 27 Ca -0.00 -0.04 0.09 0.00 -1.45 0.00 0.00 58.65 57.24 2pqr h GLN 27 Cb 0.10 -0.16 -0.07 0.00 -0.05 0.00 0.00 27.48 27.30 2pqr h GLN 27 CO 0.00 0.48 0.47 0.37 -0.95 0.00 0.00 178.83 179.20 2pqr h GLN 28 N 0.74 0.79 0.66 1.46 5.75 -1.02 0.29 115.11 123.77 2pqr h GLN 28 Ca 0.26 -0.05 -0.03 0.00 -0.15 0.00 0.00 58.65 58.69 2pqr h GLN 28 Cb 0.07 -0.18 0.00 0.00 1.07 0.00 0.00 27.48 28.44 2pqr h GLN 28 CO -0.12 0.52 -0.33 0.28 -2.65 0.00 0.00 178.83 176.53 2pqr h VAL 29 N 0.81 0.33 -0.61 2.39 2.07 -0.86 -2.46 116.25 117.93 2pqr h VAL 29 Ca 0.39 0.00 0.12 0.00 0.82 0.00 0.00 66.70 68.02 2pqr h VAL 29 Cb 0.32 0.33 -0.09 0.00 -1.52 0.00 0.00 31.29 30.33 2pqr h VAL 29 CO -0.23 0.00 0.11 0.58 0.02 0.00 0.00 177.57 178.05 2pqr h VAL 30 N -0.90 0.61 -0.55 2.57 2.07 -1.14 -0.83 116.25 118.07 2pqr h VAL 30 Ca -0.09 -0.08 0.11 0.00 0.82 0.00 0.00 66.70 67.46 2pqr h VAL 30 Cb 0.70 0.35 -0.11 0.00 -1.52 0.00 0.00 31.29 30.71 2pqr h VAL 30 CO 0.14 0.04 -0.19 0.28 0.02 0.00 0.00 177.57 177.86 2pqr h SER 31 N 0.24 -0.68 0.52 0.57 0.02 -0.84 -2.42 113.55 110.96 2pqr h SER 31 Ca 0.32 0.18 0.00 0.00 -0.84 0.00 0.00 61.79 61.45 2pqr h SER 31 Cb 0.49 0.40 0.00 0.00 0.14 0.00 0.00 62.40 63.43 2pqr h SER 31 CO -0.42 -0.22 -0.05 -0.62 -1.14 0.00 0.00 176.83 174.37 2pqr n GLU 32 N -5.41 0.48 0.00 3.45 1.02 -0.93 -4.87 120.64 114.38 2pqr n GLU 32 Ca 0.05 -0.08 0.00 0.00 -0.02 0.00 0.00 57.16 57.12 2pqr n GLU 32 Cb 0.32 -1.50 0.00 0.00 -0.02 0.00 0.00 31.44 30.24 2pqr n GLU 32 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 2pqr n GLY 33 N 1.30 1.53 7.00 0.62 0.00 -0.91 -3.95 105.19 110.77 2pqr n GLY 33 Ca 0.14 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.16 2pqr n GLY 33 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2pqr n GLY 34 N 0.00 3.26 0.26 -0.02 0.00 -0.36 -2.60 105.19 105.73 2pqr n GLY 34 Ca 0.00 -0.15 0.18 0.00 0.00 0.00 0.00 46.02 46.04 2pqr n GLY 34 CO 0.00 0.00 0.00 -2.55 0.00 0.00 0.00 173.32 170.77 2pqr h PRO 35 N 0.00 0.00 -0.33 1.61 0.11 -1.96 -0.50 132.00 130.93 2pqr h PRO 35 Ca 0.00 0.00 0.00 0.00 0.11 0.00 0.00 66.00 66.11 2pqr h PRO 35 Cb 0.00 0.00 0.00 0.00 0.11 0.00 0.00 31.00 31.11 2pqr h PRO 35 CO 0.00 0.00 0.00 0.25 -0.21 0.00 0.00 178.00 178.04 2pqr n THR 36 N -2.77 0.42 -0.72 -1.15 -2.24 -1.07 -4.98 114.28 101.77 2pqr n THR 36 Ca -0.01 -0.64 -0.28 0.00 -2.27 0.00 0.00 64.05 60.84 2pqr n THR 36 Cb 0.12 0.84 0.24 0.00 -2.10 0.00 0.00 70.33 69.43 2pqr n THR 36 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 2pqr s ALA 37 N -1.58 -0.17 0.70 6.98 0.00 -0.20 -4.78 121.76 122.71 2pqr s ALA 37 Ca 0.37 -0.32 -0.16 0.00 0.00 0.00 0.00 51.96 51.85 2pqr s ALA 37 Cb 0.21 -3.16 0.02 0.00 0.00 0.00 0.00 23.12 20.19 2pqr s ALA 37 CO 0.30 -3.69 1.25 0.95 0.00 0.00 0.00 175.76 174.57 2pqr s THR 38 N -2.60 2.13 0.21 0.00 -4.23 -1.26 -4.83 115.64 105.05 2pqr s THR 38 Ca 0.68 0.07 -0.10 0.00 -1.18 0.00 0.00 61.69 61.16 2pqr s THR 38 Cb -0.22 -2.80 0.13 0.00 1.34 0.00 0.00 72.50 70.95 2pqr s THR 38 CO 0.62 -0.03 1.78 0.40 -0.54 0.00 0.00 174.62 176.85 2pqr h ILE 39 N 0.01 0.87 -0.41 2.99 2.04 -1.98 -1.71 117.51 119.33 2pqr h ILE 39 Ca -0.49 -0.18 0.03 0.00 1.00 0.00 0.00 64.86 65.21 2pqr h ILE 39 Cb 1.32 0.30 -0.03 0.00 -0.74 0.00 0.00 36.82 37.66 2pqr h ILE 39 CO 0.51 0.10 0.22 -0.61 0.00 0.00 0.00 178.15 178.36 2pqr h GLN 40 N 0.53 0.43 -0.15 2.37 5.75 -1.99 0.02 115.11 122.07 2pqr h GLN 40 Ca 0.29 -0.03 -0.18 0.00 -0.15 0.00 0.00 58.65 58.59 2pqr h GLN 40 Cb 0.28 -0.10 -0.00 0.00 1.07 0.00 0.00 27.48 28.73 2pqr h GLN 40 CO -0.24 0.29 -0.65 0.77 -2.65 0.00 0.00 178.83 176.35 2pqr h SER 41 N 0.45 0.65 -0.51 -0.69 0.02 -1.89 -1.13 113.55 110.43 2pqr h SER 41 Ca 0.17 -0.38 -0.02 0.00 -0.84 0.00 0.00 61.79 60.71 2pqr h SER 41 Cb 0.05 -0.19 -0.02 0.00 0.14 0.00 0.00 62.40 62.38 2pqr h SER 41 CO -0.10 1.12 0.23 0.03 -1.14 0.00 0.00 176.83 176.97 2pqr h ARG 42 N 0.41 0.75 -0.19 3.45 3.08 -1.13 -2.61 114.38 118.15 2pqr h ARG 42 Ca -0.01 -0.12 0.01 0.00 0.07 0.00 0.00 59.98 59.92 2pqr h ARG 42 Cb 1.22 -0.13 -0.01 0.00 0.08 0.00 0.00 29.97 31.13 2pqr h ARG 42 CO 0.12 0.65 0.10 0.35 -1.07 0.00 0.00 179.97 180.11 2pqr h PHE 43 N 0.68 0.18 -0.78 3.04 3.57 -0.74 0.12 116.94 123.01 2pqr h PHE 43 Ca 0.17 0.01 0.14 0.00 3.53 0.00 0.00 57.97 61.82 2pqr h PHE 43 Cb 0.16 -0.05 -0.09 0.00 2.79 0.00 0.00 35.95 38.75 2pqr h PHE 43 CO 0.00 0.10 0.36 -0.91 -2.23 0.00 0.00 178.31 175.64 2pqr h ASN 44 N 0.20 0.40 -0.13 0.41 -0.26 -1.10 0.24 115.58 115.34 2pqr h ASN 44 Ca 0.07 0.10 -0.05 0.00 -0.56 0.00 0.00 56.30 55.86 2pqr h ASN 44 Cb 0.01 0.04 -0.00 0.00 -1.06 0.00 0.00 38.32 37.31 2pqr h ASN 44 CO -0.05 0.17 -0.13 0.22 -1.06 0.00 0.00 177.43 176.59 2pqr h TYR 45 N 0.54 0.38 -0.84 1.19 3.20 -1.19 -2.37 116.97 117.88 2pqr h TYR 45 Ca 0.42 -0.11 0.08 0.00 3.14 0.00 0.00 58.73 62.26 2pqr h TYR 45 Cb 0.60 -0.08 -0.07 0.00 1.54 0.00 0.00 36.73 38.72 2pqr h TYR 45 CO -0.13 0.71 0.50 0.00 -1.64 0.00 0.00 178.16 177.60 2pqr h ALA 46 N 0.61 1.18 -0.23 1.82 0.00 0.03 -0.34 119.26 122.32 2pqr h ALA 46 Ca 0.02 0.02 -0.07 0.00 0.00 0.00 0.00 54.91 54.88 2pqr h ALA 46 Cb 0.65 -0.17 -0.01 0.00 0.00 0.00 0.00 17.79 18.26 2pqr h ALA 46 CO 0.03 0.17 -0.12 2.35 0.00 0.00 0.00 179.25 181.68 2pqr h TRP 47 N 0.86 0.56 -0.87 0.00 2.91 -0.58 -0.58 115.95 118.24 2pqr h TRP 47 Ca 0.39 -0.14 0.09 0.00 1.13 0.00 0.00 58.89 60.36 2pqr h TRP 47 Cb 0.29 -0.13 -0.06 0.00 -0.51 0.00 0.00 29.16 28.75 2pqr h TRP 47 CO -0.05 0.77 0.57 0.78 -1.03 0.00 0.00 178.44 179.47 2pqr h GLY 48 N 0.19 1.24 0.97 2.65 0.00 -1.17 0.59 103.07 107.55 2pqr h GLY 48 Ca 0.05 -0.36 -0.09 0.00 0.00 0.00 0.00 47.33 46.93 2pqr h GLY 48 CO 0.04 0.21 -0.12 1.41 0.00 0.00 0.00 176.54 178.08 2pqr h LEU 49 N 0.88 0.77 -1.15 3.11 3.38 -0.87 -2.24 115.31 119.17 2pqr h LEU 49 Ca 0.40 -0.38 -0.04 0.00 0.09 0.00 0.00 57.88 57.95 2pqr h LEU 49 Cb 0.38 -0.21 -0.02 0.00 0.09 0.00 0.00 40.66 40.90 2pqr h LEU 49 CO -0.16 0.97 0.10 0.40 0.09 0.00 0.00 178.44 179.83 2pqr h ILE 50 N 0.55 1.20 0.00 1.22 2.04 -0.09 -1.79 117.51 120.65 2pqr h ILE 50 Ca 0.09 -0.75 -0.07 0.00 1.00 0.00 0.00 64.86 65.14 2pqr h ILE 50 Cb 0.65 0.75 -0.01 0.00 -0.74 0.00 0.00 36.82 37.48 2pqr h ILE 50 CO 0.04 0.27 -0.32 0.11 0.00 0.00 0.00 178.15 178.26 2pqr h LYS 51 N 0.67 0.00 -6.56 2.37 1.57 -0.79 -3.45 116.57 110.38 2pqr h LYS 51 Ca 0.15 0.00 -0.55 0.00 -1.87 0.00 0.00 60.65 58.38 2pqr h LYS 51 Cb 0.27 0.00 0.21 0.00 0.08 0.00 0.00 32.23 32.79 2pqr h LYS 51 CO -0.00 0.32 -0.76 0.45 -0.57 0.00 0.00 179.45 178.88 2pqr n SER 52 N -3.97 -2.52 -0.19 0.86 2.88 -0.68 -3.76 113.62 106.24 2pqr n SER 52 Ca -0.02 0.42 0.12 0.00 -1.33 0.00 0.00 58.87 58.07 2pqr n SER 52 Cb 0.38 -1.11 0.30 0.00 -0.75 0.00 0.00 64.21 63.03 2pqr n SER 52 CO 0.00 0.00 0.00 0.35 -1.23 0.00 0.00 175.04 174.16 2pqr n THR 53 N -2.83 0.00 -3.05 2.46 -2.24 -1.26 -4.80 114.28 102.56 2pqr n THR 53 Ca 0.07 -0.10 -0.42 0.00 -2.27 0.00 0.00 64.05 61.33 2pqr n THR 53 Cb 0.52 0.44 -0.06 0.00 -2.10 0.00 0.00 70.33 69.13 2pqr n THR 53 CO 0.00 0.00 0.00 -0.62 -0.57 0.00 0.00 175.07 173.88 2pqr s ASP 54 N -2.64 6.50 0.39 3.42 2.15 -1.26 -4.95 116.67 120.29 2pqr s ASP 54 Ca 0.20 0.31 0.18 0.00 0.43 0.00 0.00 52.55 53.67 2pqr s ASP 54 Cb 0.19 -2.36 1.08 0.00 -0.30 0.00 0.00 42.92 41.53 2pqr s ASP 54 CO 0.58 -0.61 1.78 0.58 -0.17 0.00 0.00 175.17 177.33 2pqr h VAL 55 N 5.66 0.55 -0.07 1.11 2.07 -1.97 -0.73 116.25 122.88 2pqr h VAL 55 Ca -0.26 -0.14 -0.16 0.00 0.82 0.00 0.00 66.70 66.96 2pqr h VAL 55 Cb 1.11 0.10 -0.01 0.00 -1.52 0.00 0.00 31.29 30.96 2pqr h VAL 55 CO 0.86 0.08 -0.66 0.78 0.02 0.00 0.00 177.57 178.65 2pqr h ASN 56 N 0.42 0.33 -0.29 0.57 2.35 -1.98 -0.83 115.58 116.16 2pqr h ASN 56 Ca 0.58 -0.20 -0.00 0.00 -0.55 0.00 0.00 56.30 56.12 2pqr h ASN 56 Cb 1.44 -0.10 -0.01 0.00 0.05 0.00 0.00 38.32 39.69 2pqr h ASN 56 CO -0.29 0.90 0.16 0.44 -1.65 0.00 0.00 177.43 176.99 2pqr h ASP 57 N 0.21 0.35 -0.62 5.81 3.32 -1.47 -1.94 116.42 122.08 2pqr h ASP 57 Ca -0.01 -0.07 0.00 0.00 0.02 0.00 0.00 57.03 56.97 2pqr h ASP 57 Cb 1.19 -0.09 -0.03 0.00 0.22 0.00 0.00 39.33 40.62 2pqr h ASP 57 CO 0.11 0.33 0.41 -0.33 -1.72 0.00 0.00 179.24 178.03 2pqr h GLU 58 N 0.35 0.82 -0.89 3.56 5.08 -0.97 0.16 114.58 122.70 2pqr h GLU 58 Ca 0.10 -0.05 -0.00 0.00 -1.00 0.00 0.00 59.36 58.41 2pqr h GLU 58 Cb 0.05 -0.18 -0.04 0.00 0.50 0.00 0.00 28.75 29.07 2pqr h GLU 58 CO -0.02 0.55 0.55 0.00 -1.00 0.00 0.00 179.01 179.09 2pqr h ARG 59 N 0.85 1.20 -0.41 2.33 3.08 -1.14 -0.85 114.38 119.43 2pqr h ARG 59 Ca 0.23 -0.10 -0.12 0.00 0.07 0.00 0.00 59.98 60.06 2pqr h ARG 59 Cb -0.09 -0.26 -0.01 0.00 0.08 0.00 0.00 29.97 29.70 2pqr h ARG 59 CO -0.05 0.83 -0.22 1.25 -1.07 0.00 0.00 179.97 180.72 2pqr h LEU 60 N 1.22 0.91 -0.39 3.04 5.85 -0.71 0.36 115.31 125.58 2pqr h LEU 60 Ca 0.32 -0.41 0.03 0.00 0.84 0.00 0.00 57.88 58.66 2pqr h LEU 60 Cb -0.07 -0.25 -0.03 0.00 0.37 0.00 0.00 40.66 40.68 2pqr h LEU 60 CO -0.06 1.12 0.19 1.23 -0.34 0.00 0.00 178.44 180.58 2pqr h GLY 61 N 0.69 0.53 0.99 3.75 0.00 -0.38 0.31 103.07 108.97 2pqr h GLY 61 Ca 0.09 -0.14 -0.02 0.00 0.00 0.00 0.00 47.33 47.26 2pqr h GLY 61 CO 0.06 0.10 0.28 -2.08 0.00 0.00 0.00 176.54 174.91 2pqr h VAL 62 N 0.40 1.21 -0.25 4.60 2.07 -1.09 -1.76 116.25 121.42 2pqr h VAL 62 Ca 0.17 -0.59 0.03 0.00 0.82 0.00 0.00 66.70 67.13 2pqr h VAL 62 Cb 0.08 0.52 -0.03 0.00 -1.52 0.00 0.00 31.29 30.33 2pqr h VAL 62 CO -0.12 0.24 0.05 0.50 0.02 0.00 0.00 177.57 178.26 2pqr h LYS 63 N 0.80 0.15 -0.96 1.57 3.11 -0.28 -1.26 116.57 119.68 2pqr h LYS 63 Ca 0.20 -0.01 0.03 0.00 -2.81 0.00 0.00 60.65 58.07 2pqr h LYS 63 Cb 0.12 -0.03 -0.06 0.00 -1.00 0.00 0.00 32.23 31.26 2pqr h LYS 63 CO -0.03 0.10 0.63 0.82 -2.81 0.00 0.00 179.45 178.16 2pqr h ILE 64 N 0.15 1.17 -0.45 2.00 2.04 -0.82 -1.25 117.51 120.35 2pqr h ILE 64 Ca 0.12 -0.42 -0.04 0.00 1.00 0.00 0.00 64.86 65.52 2pqr h ILE 64 Cb 0.12 -0.16 -0.02 0.00 -0.74 0.00 0.00 36.82 36.01 2pqr h ILE 64 CO -0.15 0.22 0.13 -0.07 0.00 0.00 0.00 178.15 178.28 2pqr h LEU 65 N 1.23 0.62 -0.32 1.44 4.07 -1.01 -1.35 115.31 119.97 2pqr h LEU 65 Ca 0.38 -0.09 -0.04 0.00 0.08 0.00 0.00 57.88 58.21 2pqr h LEU 65 Cb -0.01 -0.16 -0.01 0.00 1.08 0.00 0.00 40.66 41.55 2pqr h LEU 65 CO -0.12 0.61 0.03 0.74 -1.08 0.00 0.00 178.44 178.62 2pqr h THR 66 N 0.66 1.25 -0.89 0.22 2.02 -0.18 -0.91 112.91 115.07 2pqr h THR 66 Ca 0.15 -0.89 0.11 0.00 0.77 0.00 0.00 66.41 66.56 2pqr h THR 66 Cb 0.22 1.19 -0.08 0.00 -1.74 0.00 0.00 68.15 67.75 2pqr h THR 66 CO -0.01 0.29 0.52 0.44 0.37 0.00 0.00 175.52 177.14 2pqr h ASP 67 N 0.37 0.74 0.23 4.18 3.45 -0.86 -0.47 116.42 124.05 2pqr h ASP 67 Ca 0.10 0.06 -0.01 0.00 0.43 0.00 0.00 57.03 57.60 2pqr h ASP 67 Cb 0.39 -0.09 0.00 0.00 -0.56 0.00 0.00 39.33 39.08 2pqr h ASP 67 CO 0.01 0.39 -0.11 0.40 -1.57 0.00 0.00 179.24 178.36 2pqr h ILE 68 N 0.83 0.82 -0.80 0.35 1.08 -0.78 -1.84 117.51 117.17 2pqr h ILE 68 Ca 0.45 -0.26 0.18 0.00 -0.39 0.00 0.00 64.86 64.84 2pqr h ILE 68 Cb 0.47 0.97 -0.12 0.00 -3.07 0.00 0.00 36.82 35.07 2pqr h ILE 68 CO -0.28 0.06 0.25 0.22 -0.69 0.00 0.00 178.15 177.72 2pqr h TYR 69 N -0.44 0.41 0.37 1.37 3.20 -0.64 0.20 116.97 121.44 2pqr h TYR 69 Ca -0.03 0.04 -0.02 0.00 3.14 0.00 0.00 58.73 61.86 2pqr h TYR 69 Cb 0.33 -0.05 0.00 0.00 1.54 0.00 0.00 36.73 38.55 2pqr h TYR 69 CO -0.02 -0.07 -0.18 0.87 -1.64 0.00 0.00 178.16 177.11 2pqr h LYS 70 N 0.32 -0.48 -0.37 1.82 1.57 -0.97 -3.34 116.57 115.12 2pqr h LYS 70 Ca 0.47 0.03 -0.06 0.00 -1.87 0.00 0.00 60.65 59.22 2pqr h LYS 70 Cb 0.84 0.11 -0.01 0.00 0.08 0.00 0.00 32.23 33.24 2pqr h LYS 70 CO -0.52 -0.18 -0.01 1.49 -0.57 0.00 0.00 179.45 179.66 2pqr h GLU 71 N -0.80 0.67 -4.01 3.15 4.81 -0.77 -3.40 114.58 114.23 2pqr h GLU 71 Ca -0.05 -0.22 -0.74 0.00 -0.13 0.00 0.00 59.36 58.22 2pqr h GLU 71 Cb 0.52 -0.06 -0.30 0.00 0.63 0.00 0.00 28.75 29.55 2pqr h GLU 71 CO 0.08 0.78 -0.26 0.00 -0.73 0.00 0.00 179.01 178.88 2pqr s ALA 72 N -4.97 3.61 0.40 2.92 0.00 0.65 -4.94 121.76 119.44 2pqr s ALA 72 Ca -0.13 -2.89 0.13 0.00 0.00 0.00 0.00 51.96 49.07 2pqr s ALA 72 Cb 0.10 -2.97 0.97 0.00 0.00 0.00 0.00 23.12 21.21 2pqr s ALA 72 CO 0.79 -2.05 1.91 1.49 0.00 0.00 0.00 175.76 177.90 2pqr h GLU 73 N 7.98 0.50 0.00 0.00 4.81 -1.79 -0.87 114.58 125.20 2pqr h GLU 73 Ca -0.10 -0.03 0.00 0.00 -0.13 0.00 0.00 59.36 59.10 2pqr h GLU 73 Cb 1.04 -0.11 0.00 0.00 0.63 0.00 0.00 28.75 30.30 2pqr h GLU 73 CO 0.81 0.33 0.00 -1.13 -0.73 0.00 0.00 179.01 178.29 2pqr n SER 74 N -4.50 0.00 -0.13 1.04 3.41 -1.26 -2.97 113.62 109.20 2pqr n SER 74 Ca 0.15 -0.19 0.02 0.00 -0.26 0.00 0.00 58.87 58.59 2pqr n SER 74 Cb 0.50 -0.22 0.01 0.00 -0.26 0.00 0.00 64.21 64.24 2pqr n SER 74 CO 0.00 0.00 0.00 0.54 -0.16 0.00 0.00 175.04 175.42 2pqr n ARG 75 N -1.22 1.60 0.09 4.33 5.12 -0.35 -4.82 116.66 121.41 2pqr n ARG 75 Ca 0.12 -0.53 -0.12 0.00 -1.93 0.00 0.00 57.85 55.39 2pqr n ARG 75 Cb 0.15 -0.96 -0.06 0.00 -1.16 0.00 0.00 32.46 30.43 2pqr n ARG 75 CO 0.00 0.00 0.00 0.00 -1.93 0.00 0.00 177.63 175.70 2pqr h ARG 76 N 0.63 -0.24 -0.01 5.56 3.08 -1.40 -1.90 114.38 120.10 2pqr h ARG 76 Ca 0.00 0.02 0.03 0.00 0.07 0.00 0.00 59.98 60.09 2pqr h ARG 76 Cb 0.17 0.05 -0.06 0.00 0.08 0.00 0.00 29.97 30.21 2pqr h ARG 76 CO 0.00 -0.16 -0.50 -0.09 -1.07 0.00 0.00 179.97 178.15 2pqr h ARG 77 N -0.25 -0.62 -0.37 0.04 2.43 -1.87 0.09 114.38 113.84 2pqr h ARG 77 Ca 0.02 0.04 -0.02 0.00 -0.81 0.00 0.00 59.98 59.21 2pqr h ARG 77 Cb 0.26 0.14 -0.02 0.00 -0.42 0.00 0.00 29.97 29.93 2pqr h ARG 77 CO -0.07 -0.41 0.12 1.05 -1.51 0.00 0.00 179.97 179.16 2pqr h GLU 78 N -0.64 0.52 -0.23 0.20 4.11 -1.90 -2.60 114.58 114.04 2pqr h GLU 78 Ca 0.03 -0.07 -0.12 0.00 0.07 0.00 0.00 59.36 59.27 2pqr h GLU 78 Cb 0.70 -0.10 -0.01 0.00 0.50 0.00 0.00 28.75 29.84 2pqr h GLU 78 CO -0.35 0.46 -0.35 0.00 0.07 0.00 0.00 179.01 178.84 2pqr h LEU 80 N 0.42 0.93 -0.12 0.00 3.38 -0.60 0.80 115.31 120.11 2pqr h LEU 80 Ca 0.05 0.02 -0.02 0.00 0.09 0.00 0.00 57.88 58.02 2pqr h LEU 80 Cb 0.81 -0.18 -0.00 0.00 0.09 0.00 0.00 40.66 41.37 2pqr h LEU 80 CO 0.07 0.59 0.01 0.22 0.09 0.00 0.00 178.44 179.41 2pqr h TYR 81 N 1.06 0.23 -0.47 1.13 3.20 -1.40 -0.86 116.97 119.86 2pqr h TYR 81 Ca 0.41 -0.03 -0.01 0.00 3.14 0.00 0.00 58.73 62.23 2pqr h TYR 81 Cb 0.19 -0.06 -0.02 0.00 1.54 0.00 0.00 36.73 38.38 2pqr h TYR 81 CO -0.02 0.42 0.25 1.88 -1.64 0.00 0.00 178.16 179.05 2pqr h TYR 82 N -0.03 0.65 -0.98 -3.82 0.05 -0.78 -2.56 116.97 109.50 2pqr h TYR 82 Ca 0.04 -0.02 0.03 0.00 0.05 0.00 0.00 58.73 58.83 2pqr h TYR 82 Cb 0.32 -0.21 -0.06 0.00 1.01 0.00 0.00 36.73 37.80 2pqr h TYR 82 CO 0.02 0.50 0.64 -0.07 -1.05 0.00 0.00 178.16 178.20 2pqr h LEU 83 N 0.61 1.07 -0.51 3.88 3.38 0.64 -2.04 115.31 122.34 2pqr h LEU 83 Ca 0.16 -0.01 -0.00 0.00 0.09 0.00 0.00 57.88 58.12 2pqr h LEU 83 Cb 0.07 -0.25 -0.02 0.00 0.09 0.00 0.00 40.66 40.55 2pqr h LEU 83 CO -0.02 0.73 0.31 0.74 0.09 0.00 0.00 178.44 180.29 2pqr h THR 84 N 1.24 1.16 -0.38 0.22 2.02 -0.84 -0.88 112.91 115.44 2pqr h THR 84 Ca 0.39 -0.35 -0.03 0.00 0.77 0.00 0.00 66.41 67.19 2pqr h THR 84 Cb -0.01 0.46 -0.02 0.00 -1.74 0.00 0.00 68.15 66.85 2pqr h THR 84 CO -0.12 0.16 0.12 0.40 0.37 0.00 0.00 175.52 176.45 2pqr h ILE 85 N 0.68 1.21 -0.45 3.11 2.04 -1.18 -1.46 117.51 121.47 2pqr h ILE 85 Ca 0.18 -0.71 -0.08 0.00 1.00 0.00 0.00 64.86 65.26 2pqr h ILE 85 Cb -0.01 0.95 -0.02 0.00 -0.74 0.00 0.00 36.82 37.00 2pqr h ILE 85 CO -0.03 0.25 -0.03 1.23 0.00 0.00 0.00 178.15 179.56 2pqr h GLY 86 N 0.47 0.87 1.22 5.37 0.00 -1.22 -1.27 103.07 108.52 2pqr h GLY 86 Ca 0.12 -0.66 -0.07 0.00 0.00 0.00 0.00 47.33 46.71 2pqr h GLY 86 CO -0.00 0.61 0.06 0.00 0.00 0.00 0.00 176.54 177.21 2pqr h TYR 88 N 0.89 -1.39 -1.06 0.00 3.20 -1.00 0.27 116.97 117.88 2pqr h TYR 88 Ca 0.18 0.01 0.29 0.00 3.14 0.00 0.00 58.73 62.35 2pqr h TYR 88 Cb 0.44 0.55 -0.11 0.00 1.54 0.00 0.00 36.73 39.14 2pqr h TYR 88 CO 0.03 -0.66 0.67 -0.22 -1.64 0.00 0.00 178.16 176.33 2pqr h LYS 89 N -0.97 0.38 -0.00 1.82 3.64 -1.16 0.17 116.57 120.45 2pqr h LYS 89 Ca -0.05 -0.02 0.00 0.00 -1.27 0.00 0.00 60.65 59.30 2pqr h LYS 89 Cb 0.86 -0.09 0.00 0.00 -0.41 0.00 0.00 32.23 32.59 2pqr h LYS 89 CO -0.09 0.25 -0.04 1.28 -2.27 0.00 0.00 179.45 178.59 2pqr n LEU 90 N -4.73 0.23 -0.07 5.20 4.77 -0.96 -4.89 117.00 116.56 2pqr n LEU 90 Ca 0.28 0.08 -0.01 0.00 -0.03 0.00 0.00 56.01 56.33 2pqr n LEU 90 Cb 0.92 -0.17 -0.00 0.00 -2.33 0.00 0.00 43.42 41.84 2pqr n LEU 90 CO 0.22 0.04 -0.01 0.61 -1.33 0.00 0.00 177.39 176.92 2pqr n GLY 91 N 1.21 0.48 2.73 -0.72 0.00 0.60 -4.95 105.19 104.54 2pqr n GLY 91 Ca 0.17 -0.67 -0.42 0.00 0.00 0.00 0.00 46.02 45.10 2pqr n GLY 91 CO 0.00 0.00 0.00 -2.21 0.00 0.00 0.00 173.32 171.11 2pqr n GLU 92 N -2.88 4.48 0.14 1.61 4.07 0.91 -4.79 120.64 124.18 2pqr n GLU 92 Ca -0.01 -3.96 -0.00 0.00 -0.06 0.00 0.00 57.16 53.13 2pqr n GLU 92 Cb 0.04 -2.65 0.27 0.00 -0.06 0.00 0.00 31.44 29.04 2pqr n GLU 92 CO 0.00 0.00 0.00 1.88 -0.06 0.00 0.00 177.13 178.95 2pqr h TYR 93 N 5.01 0.13 -0.70 4.31 0.05 -1.89 -1.93 116.97 121.95 2pqr h TYR 93 Ca 0.48 -0.03 -0.03 0.00 0.05 0.00 0.00 58.73 59.20 2pqr h TYR 93 Cb 0.46 -0.03 -0.03 0.00 1.01 0.00 0.00 36.73 38.14 2pqr h TYR 93 CO 1.33 0.52 0.34 0.77 -1.05 0.00 0.00 178.16 180.07 2pqr h SER 94 N 0.09 0.92 0.09 3.88 0.02 -1.95 0.37 113.55 116.97 2pqr h SER 94 Ca 0.01 -0.13 -0.00 0.00 -0.84 0.00 0.00 61.79 60.82 2pqr h SER 94 Cb 0.79 -0.24 0.00 0.00 0.14 0.00 0.00 62.40 63.10 2pqr h SER 94 CO 0.06 0.79 -0.04 0.24 -1.14 0.00 0.00 176.83 176.74 2pqr h MET 95 N 0.98 -0.12 -0.91 3.45 2.86 -1.88 -2.41 114.93 116.90 2pqr h MET 95 Ca 0.24 0.01 0.09 0.00 -2.06 0.00 0.00 59.70 57.98 2pqr h MET 95 Cb 0.12 0.03 -0.07 0.00 0.06 0.00 0.00 31.60 31.73 2pqr h MET 95 CO -0.03 0.18 0.56 0.00 1.06 0.00 0.00 176.91 178.68 2pqr h ALA 96 N 0.45 1.31 0.09 6.32 0.00 -1.17 -0.43 119.26 125.84 2pqr h ALA 96 Ca -0.01 0.01 -0.00 0.00 0.00 0.00 0.00 54.91 54.91 2pqr h ALA 96 Cb 0.35 -0.20 -0.00 0.00 0.00 0.00 0.00 17.79 17.95 2pqr h ALA 96 CO 0.02 0.22 -0.05 -0.22 0.00 0.00 0.00 179.25 179.22 2pqr h LYS 97 N 0.94 -0.13 -0.58 0.00 3.64 -0.28 -2.12 116.57 118.03 2pqr h LYS 97 Ca 0.43 0.01 -0.01 0.00 -1.27 0.00 0.00 60.65 59.81 2pqr h LYS 97 Cb 0.34 0.03 -0.03 0.00 -0.41 0.00 0.00 32.23 32.16 2pqr h LYS 97 CO -0.23 -0.09 0.34 -0.09 -2.27 0.00 0.00 179.45 177.11 2pqr h ARG 98 N -0.14 0.80 0.32 1.90 2.43 -0.89 -1.54 114.38 117.26 2pqr h ARG 98 Ca -0.01 -0.08 -0.02 0.00 -0.81 0.00 0.00 59.98 59.06 2pqr h ARG 98 Cb 0.11 -0.16 0.00 0.00 -0.42 0.00 0.00 29.97 29.50 2pqr h ARG 98 CO 0.02 0.59 -0.15 1.88 -1.51 0.00 0.00 179.97 180.79 2pqr h TYR 99 N 0.79 -0.39 0.00 2.20 0.05 -1.11 -2.55 116.97 115.95 2pqr h TYR 99 Ca 0.21 -0.01 -0.01 0.00 0.05 0.00 0.00 58.73 58.96 2pqr h TYR 99 Cb 0.00 0.13 -0.00 0.00 1.01 0.00 0.00 36.73 37.87 2pqr h TYR 99 CO -0.02 -0.09 -0.07 -0.24 -1.05 0.00 0.00 178.16 176.70 2pqr h VAL 100 N -0.70 0.52 0.13 -2.88 3.04 -1.33 -1.72 116.25 113.31 2pqr h VAL 100 Ca -0.04 -0.30 -0.01 0.00 -1.01 0.00 0.00 66.70 65.35 2pqr h VAL 100 Cb 0.48 1.19 0.00 0.00 -2.01 0.00 0.00 31.29 30.96 2pqr h VAL 100 CO 0.07 0.06 -0.06 0.44 -1.01 0.00 0.00 177.57 177.07 2pqr h ASP 101 N 0.00 -0.15 0.00 3.17 3.32 -1.18 -3.52 116.42 118.07 2pqr h ASP 101 Ca -0.00 -0.15 0.00 0.00 0.02 0.00 0.00 57.03 56.90 2pqr h ASP 101 Cb 0.19 0.04 0.00 0.00 0.22 0.00 0.00 39.33 39.77 2pqr h ASP 101 CO 0.01 0.06 0.00 0.41 -1.72 0.00 0.00 179.24 178.00